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FDA-ZINC00000416

 MMsINC code: MMs01724768
Type: Ionized
Formula: C19H25N2O3+
SMILES:   Oc1ccc(cc1C(=O)N)C(O)C[NH2+]C(CCc1ccccc1)C
InChI:   InChI=1/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/p+1/t13-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -3.14697  SlogP: 1.20467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733783  Sterimol/B1: 2.09937  Sterimol/B2: 2.26412  Sterimol/B3: 5.49161
  Sterimol/B4: 7.25525  Sterimol/L: 19.2464 
 
 Surface and Volume Properties
  Accessible surface: 622.201  Positive charged surface: 408.429  Negative charged surface: 213.773  Volume: 336.625
  Hydrophobic surface: 425.245  Hydrophilic surface: 196.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01724767
FDA-ZINC00000416